GENERAL INFO

Title: 000189943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.924956391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5432 1.4541 -0.0017 2.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2559 -52.6459 -79.0902 1.6968 -0.0505 -0.0618

JOB |

Energies

Energy Value Units
SCF Done: -495.924948570 Eh
Zero-point correction 0.177609 Eh
Thermal correction to Energy 0.187905 Eh
Thermal correction to Enthalpy 0.188849 Eh
Thermal correction to Gibbs Free Energy 0.142798 Eh
Sum of electronic and zero-point Energies -495.747339 Eh
Sum of electronic and thermal Energies -495.737043 Eh
Sum of electronic and thermal Enthalpies -495.736099 Eh
Sum of electronic and thermal Free Energies -495.782151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 1.5253 0.0017 2.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5074 -52.8470 -79.0903 -1.9032 -0.0565 0.0671

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